Geometry & MOs

Info

ID:

184462

PubChem CID:

77162684

Reduced:

ClNSO7C23H28 (1)

Stoich.:

ABCD7E23F28 (1)

Weight, g/mol:

677.313472

ΔHf, kcal/mol:

-274.87

Dipole, Da:

2.86

IP(EA), eV:

 -8.58(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SCC(C(=O)O)N)O)O)O)Cl

DOS

IR

Vibrations